3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propylphosphonic acid

C27H36N5O6PS2 — CID 71275390

About 3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propylphosphonic acid

3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propylphosphonic acid (PubChem CID 71275390) has the molecular formula C27H36N5O6PS2 and a molecular weight of 621.72 g/mol. Its IUPAC name is 3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propylphosphonic acid
• PubChem CID: 71275390
• Molecular Formula: C27H36N5O6PS2
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.18
• IUPAC Name: 3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propylphosphonic acid
• SMILES: CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCP(=O)(O)O)CC5)cc4s3)CC2)nc1
• InChI: InChI=1S/C27H36N5O6PS2/c1-2-4-20-18-28-26(29-19-20)31-11-9-23(10-12-31)38-27-30-24-6-5-22(17-25(24)40-27)21-7-13-32(14-8-21)41(36,37)16-3-15-39(33,34)35/h5-7,17-19,23H,2-4,8-16H2,1H3,(H2,33,34,35)
• InChIKey: BNVFQMGRHQMATM-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 146.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propylphosphonic acid?

The IUPAC name of 3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propylphosphonic acid (CID 71275390) is 3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propylphosphonic acid.

What is the SMILES notation for 3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propylphosphonic acid?

The canonical SMILES for 3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propylphosphonic acid is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCP(=O)(O)O)CC5)cc4s3)CC2)nc1.

What is the InChIKey of 3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propylphosphonic acid?

The InChIKey is BNVFQMGRHQMATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N5O6PS2/c1-2-4-20-18-28-26(29-19-20)31-11-9-23(10-12-31)38-27-30-24-6-5-22(17-25(24)40-27)21-7-13-32(14-8-21)41(36,37)16-3-15-39(33,34)35/h5-7,17-19,23H,2-4,8-16H2,1H3,(H2,33,34,35).

What are the key properties of 3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propylphosphonic acid?

3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propylphosphonic acid has a molecular weight of 621.72 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propylphosphonic acid is sourced from PubChem (CID 71275390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).